Iodine in PDB 3cwb: Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D

The structure of Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D, PDB code: 3cwb was solved by L.Huang, T.Cromartie, R.Viner, P.J.Crowley, E.A.Berry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.98 / 3.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	174.778, 182.663, 242.945, 90.00, 90.00, 90.00
R / Rfree (%)	28.5 / 31.9

The structure of Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D also contains other interesting chemical elements:

Iron

(Fe)

10 atoms

The binding sites of Iodine atom in the Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D (pdb code 3cwb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D, PDB code: 3cwb:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D within 5.0Å range: probe atom residue distance (Å) B Occ C:I2001 b:66.7 occ:1.00 I1 C:ICX2001 0.0 66.7 1.0 C6 C:ICX2001 2.1 60.5 1.0 C5 C:ICX2001 3.0 60.9 1.0 C1 C:ICX2001 3.1 58.8 1.0 CA C:ALA126 3.9 29.0 1.0 CD2 C:PHE129 4.0 35.0 1.0 CB C:ALA126 4.1 26.1 1.0 C4 C:ICX2001 4.3 58.8 1.0 C2 C:ICX2001 4.4 57.5 1.0 CG2 C:ILE147 4.5 35.3 1.0 CB C:PHE129 4.5 34.0 1.0 N C:ALA126 4.6 32.2 1.0 CG C:PHE129 4.6 33.8 1.0 CE2 C:PHE129 4.8 37.2 1.0 C3 C:ICX2001 4.9 56.3 1.0 O C:MET125 5.0 32.3 1.0

Iodine binding site 2 out of 2 in the Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Chicken Cytochrome BC1 Complex Inhibited By An Iodinated Analogue of the Polyketide Crocacin-D within 5.0Å range: probe atom residue distance (Å) B Occ P:I3001 b:0.3 occ:1.00 I1 P:ICX3001 0.0 0.3 1.0 C6 P:ICX3001 2.1 0.8 1.0 C5 P:ICX3001 3.0 0.9 1.0 C1 P:ICX3001 3.0 0.0 1.0 CD2 P:PHE129 4.0 54.2 1.0 CA P:ALA126 4.1 58.6 1.0 CB P:ALA126 4.3 58.2 1.0 C4 P:ICX3001 4.4 0.1 1.0 C2 P:ICX3001 4.4 0.3 1.0 CG2 P:ILE147 4.4 70.9 1.0 CB P:PHE129 4.7 49.7 1.0 CG P:PHE129 4.7 52.4 1.0 CE2 P:PHE129 4.7 55.9 1.0 N P:ALA126 4.8 59.6 1.0 CZ P:PHE151 4.9 0.2 1.0 C3 P:ICX3001 4.9 0.8 1.0

P.J.Crowley, E.A.Berry, T.Cromartie, F.Daldal, C.R.Godfrey, D.W.Lee, J.E.Phillips, A.Taylor, R.Viner. The Role of Molecular Modeling in the Design of Analogues of the Fungicidal Natural Products Crocacins A and D. Bioorg.Med.Chem. V. 16 10345 2008.
ISSN: ISSN 0968-0896
PubMed: 18996700
DOI: 10.1016/J.BMC.2008.10.030